tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane

C26H31FO2SSi — CID 23499602

IUPACtert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(OCc2ccccc2)c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C26H31FO2SSi/c1-26(2,3)31(4,5)29-19-21-11-16-24(28-18-20-9-7-6-8-10-20)25(17-21)30-23-14-12-22(27)13-15-23/h6-17H,18-19H2,1-5H3
InChIKeySGRVIASMIQEWFQ-UHFFFAOYSA-N
MW454.68 g/mol
LogP8.08
Rot. Bonds8

About tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane

tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane (PubChem CID 23499602) has the molecular formula C26H31FO2SSi and a molecular weight of 454.68 g/mol. Its IUPAC name is tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane
PubChem CID23499602
Molecular FormulaC26H31FO2SSi
Molecular Weight454.68 g/mol
Exact Mass454.18
IUPAC Nametert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1ccc(OCc2ccccc2)c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C26H31FO2SSi/c1-26(2,3)31(4,5)29-19-21-11-16-24(28-18-20-9-7-6-8-10-20)25(17-21)30-23-14-12-22(27)13-15-23/h6-17H,18-19H2,1-5H3
InChIKeySGRVIASMIQEWFQ-UHFFFAOYSA-N
XLogP8.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane (CID 23499602) is tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCc1ccc(OCc2ccccc2)c(Sc2ccc(F)cc2)c1.
What is the InChIKey of tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane?
The InChIKey is SGRVIASMIQEWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO2SSi/c1-26(2,3)31(4,5)29-19-21-11-16-24(28-18-20-9-7-6-8-10-20)25(17-21)30-23-14-12-22(27)13-15-23/h6-17H,18-19H2,1-5H3.
What are the key properties of tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane?
tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane has a molecular weight of 454.68 g/mol, XLogP of 8.08, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-(4-fluorophenyl)sulfanyl-4-phenylmethoxyphenyl]methoxy]-dimethylsilane is sourced from PubChem (CID 23499602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).